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Compound Detail

CHEMBL4443483

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COc1cc2c(Nc3ccc(NC(=O)C(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4443483
Phase Preclinical
Structure Type MOL
InChI Key RNUUQLALKWVVSI-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

696.7
MW (Da)
6.86
ALogP
8
HBA
2
HBD
108.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H35F3N6O4
MW 696.73
Aromatic Rings 5
Heavy Atoms 51
NP-Likeness -1.29

Activity Summary

IC50 10 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.66 7.57 2.2 4
Unchecked
CHEMBL612545
 IC50 8.45 8.45 3.5 1
BaF3
CHEMBL614524
 IC50 6.19 5.5867 640.0 3
A-431
CHEMBL614069
 IC50 5.91 5.91 1240.0 1
NCI-H1975
CHEMBL614348
 IC50 5.52 5.52 3030.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.01 mL.min-1.kg-1 Rattus norvegicus
F 0.55 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2.2 nM 8.66 Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR... 31223440
Epidermal growth factor receptor IC50 = 2.2 nM 8.66 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
Unchecked IC50 = 3.54 nM 8.45 Antiproliferative against in mouse Ba/F3 EGFR-Del19/T790M/C797S cells 34323489
Epidermal growth factor receptor IC50 = 331.3 nM 6.48 Inhibition of EGFR 19D/T790M/C797S mutant (unknown origin) using poly (Glu,Tyr) ... 31223440
Epidermal growth factor receptor IC50 = 331.3 nM 6.48 Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) 34323489
BaF3 IC50 = 640.0 nM 6.19 Antiproliferative activity against mouse BAF3 cells transfected with EGFR L858R/... 31223440
A-431 IC50 = 1240.0 nM 5.91 Antiproliferative activity human A431 cells incubated for 72 hrs by SRB assay 31223440
NCI-H1975 IC50 = 3030.0 nM 5.52 Antiproliferative activity human NCI-H1975 cells incubated for 72 hrs by SRB ass... 31223440
BaF3 IC50 = 3540.0 nM 5.45 Antiproliferative activity against mouse BAF3 cells transfected with EGFR 19D/T7... 31223440
BaF3 IC50 = 7680.0 nM 5.12 Cytotoxicity against mouse BAF3 cells incubated for 72 hrs by resazurin dye base... 31223440

Literature References

PubMed DOI Target Context # Activities
31223440 10.1021/acsmedchemlett.8b00564 Epidermal growth factor receptor 5
31223440 10.1021/acsmedchemlett.8b00564 BaF3 3
31223440 10.1021/acsmedchemlett.8b00564 ADMET 2
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 2
31223440 10.1021/acsmedchemlett.8b00564 Tyrosine-protein kinase BTK 1
31223440 10.1021/acsmedchemlett.8b00564 Fibroblast growth factor receptor 2 1
31223440 10.1021/acsmedchemlett.8b00564 Fibroblast growth factor receptor 1 1
31223440 10.1021/acsmedchemlett.8b00564 Ephrin type-B receptor 2 1
31223440 10.1021/acsmedchemlett.8b00564 Ephrin type-A receptor 2 1
31223440 10.1021/acsmedchemlett.8b00564 Vascular endothelial growth factor receptor 3 1
31223440 10.1021/acsmedchemlett.8b00564 Vascular endothelial growth factor receptor 1 1
31223440 10.1021/acsmedchemlett.8b00564 Vascular endothelial growth factor receptor 2 1
31223440 10.1021/acsmedchemlett.8b00564 Tyrosine-protein kinase receptor UFO 1
31223440 10.1021/acsmedchemlett.8b00564 Tyrosine-protein kinase TXK 1
31223440 10.1021/acsmedchemlett.8b00564 Platelet-derived growth factor subunit B 1
31223440 10.1021/acsmedchemlett.8b00564 Platelet-derived growth factor receptor alpha 1
31223440 10.1021/acsmedchemlett.8b00564 Tyrosine-protein kinase ABL1 1
31223440 10.1021/acsmedchemlett.8b00564 Proto-oncogene tyrosine-protein kinase Src 1
31223440 10.1021/acsmedchemlett.8b00564 Tyrosine-protein kinase Blk 1
31223440 10.1021/acsmedchemlett.8b00564 Receptor tyrosine-protein kinase erbB-4 1

Data from ChEMBL 36 via Core Engine